1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide

C25H30N2O4 — CID 23600392

IUPAC1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide
SMILESC/C=C/C(=O)N1CCC(C(=O)NCc2ccc(OC)cc2OC)(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O4/c1-4-8-23(28)27-15-13-25(14-16-27,20-9-6-5-7-10-20)24(29)26-18-19-11-12-21(30-2)17-22(19)31-3/h4-12,17H,13-16,18H2,1-3H3,(H,26,29)/b8-4+
InChIKeyCFQFBPBOYCULMU-XBXARRHUSA-N
MW422.53 g/mol
LogP3.46
Rot. Bonds7

About 1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide

1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 23600392) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide
PubChem CID23600392
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide
SMILESC/C=C/C(=O)N1CCC(C(=O)NCc2ccc(OC)cc2OC)(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O4/c1-4-8-23(28)27-15-13-25(14-16-27,20-9-6-5-7-10-20)24(29)26-18-19-11-12-21(30-2)17-22(19)31-3/h4-12,17H,13-16,18H2,1-3H3,(H,26,29)/b8-4+
InChIKeyCFQFBPBOYCULMU-XBXARRHUSA-N
XLogP3.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 4644139
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 55595601
1-(2-fluorobenzoyl)-N-[(2-methoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide
CID 23600304
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600745
3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 129244426
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide
CID 63363044
1-ethylsulfonyl-N-[(3-methoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide
CID 78816293
1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 80590384
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119705250
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
1-N'-(2,4-dimethoxyphenyl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976242

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide (CID 23600392) is 1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide is C/C=C/C(=O)N1CCC(C(=O)NCc2ccc(OC)cc2OC)(c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is CFQFBPBOYCULMU-XBXARRHUSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-4-8-23(28)27-15-13-25(14-16-27,20-9-6-5-7-10-20)24(29)26-18-19-11-12-21(30-2)17-22(19)31-3/h4-12,17H,13-16,18H2,1-3H3,(H,26,29)/b8-4+.
What are the key properties of 1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide?
1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 23600392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).